N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 787380
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N5O3/c1-15-24-25-20(30-15)14-26(2)21(28)12-19-22(29)23-9-10-27(19)13-16-7-8-17-5-3-4-6-18(17)11-16/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,23,29)
• InChIKey: MAXPBNDKUWYPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.65918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0362633
• LogD (pH = 7.4): 0.032680083
• Log P: 0.09681703
• Molar Refractivity: 113.3362 cm^3
• Polarizability: 44.07727 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.75
• LOG S: -1.02
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6